2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione

C20H24O2 — CID 162498995

IUPAC2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione
SMILESCC(C)(C)C1C2=C(CCCC2)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C20H24O2/c1-20(2,3)19-15-10-6-4-8-13(15)17(21)12-18(22)14-9-5-7-11-16(14)19/h4,6,8,10,19H,5,7,9,11-12H2,1-3H3
InChIKeyYOWZVOCDMYHCPF-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.84
Rot. Bonds

About 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione

2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione (PubChem CID 162498995) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione.

Molecular Properties

Compound Name2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione
PubChem CID162498995
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione
SMILESCC(C)(C)C1C2=C(CCCC2)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C20H24O2/c1-20(2,3)19-15-10-6-4-8-13(15)17(21)12-18(22)14-9-5-7-11-16(14)19/h4,6,8,10,19H,5,7,9,11-12H2,1-3H3
InChIKeyYOWZVOCDMYHCPF-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione?
The IUPAC name of 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione (CID 162498995) is 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione.
What is the SMILES notation for 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione?
The canonical SMILES for 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione is CC(C)(C)C1C2=C(CCCC2)C(=O)CC(=O)c2ccccc21.
What is the InChIKey of 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione?
The InChIKey is YOWZVOCDMYHCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-20(2,3)19-15-10-6-4-8-13(15)17(21)12-18(22)14-9-5-7-11-16(14)19/h4,6,8,10,19H,5,7,9,11-12H2,1-3H3.
What are the key properties of 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione?
2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione has a molecular weight of 296.41 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione is sourced from PubChem (CID 162498995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).